Permittivity boosting by induced strain from local doping in titanates from first principles
Abstract We examine the effect of isovalent substitutions and co-doping on the ionic dielectric constant of paraelectric titanates (perovskite, Ruddlesden-Popper phases, and rutile) using density functional perturbation theory. Substitutions increase the ionic dielectric constant of the prototype st...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2023-03-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-023-30965-6 |
| _version_ | 1797864705325268992 |
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| author | Alex Kutana Yuho Shimano Ryoji Asahi |
| author_facet | Alex Kutana Yuho Shimano Ryoji Asahi |
| author_sort | Alex Kutana |
| collection | DOAJ |
| description | Abstract We examine the effect of isovalent substitutions and co-doping on the ionic dielectric constant of paraelectric titanates (perovskite, Ruddlesden-Popper phases, and rutile) using density functional perturbation theory. Substitutions increase the ionic dielectric constant of the prototype structures, and new dynamically stable structures with ε ion ~ 102–104 are reported and analyzed. The boosting of ionic permittivity is attributed to local defect-induced strain, and maximum Ti–O bond length is proposed as a descriptor. The Ti–O phonon mode that is responsible for the large dielectric constant can be tuned by a local strain and symmetry lowering from substitutions. Our findings help explain the recently observed colossal permittivity in co-doped rutile, attributing its intrinsic permittivity boosting solely to the lattice polarization mechanism, without the need to invoke other mechanisms. Finally, we identify new perovskite- and rutile-based systems that can potentially display colossal permittivity. |
| first_indexed | 2024-04-09T22:57:27Z |
| format | Article |
| id | doaj.art-93b47a761a4c44af9107cdaa750b076d |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-04-09T22:57:27Z |
| publishDate | 2023-03-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-93b47a761a4c44af9107cdaa750b076d2023-03-22T11:13:10ZengNature PortfolioScientific Reports2045-23222023-03-011311710.1038/s41598-023-30965-6Permittivity boosting by induced strain from local doping in titanates from first principlesAlex Kutana0Yuho Shimano1Ryoji Asahi2Nagoya UniversityNagoya UniversityNagoya UniversityAbstract We examine the effect of isovalent substitutions and co-doping on the ionic dielectric constant of paraelectric titanates (perovskite, Ruddlesden-Popper phases, and rutile) using density functional perturbation theory. Substitutions increase the ionic dielectric constant of the prototype structures, and new dynamically stable structures with ε ion ~ 102–104 are reported and analyzed. The boosting of ionic permittivity is attributed to local defect-induced strain, and maximum Ti–O bond length is proposed as a descriptor. The Ti–O phonon mode that is responsible for the large dielectric constant can be tuned by a local strain and symmetry lowering from substitutions. Our findings help explain the recently observed colossal permittivity in co-doped rutile, attributing its intrinsic permittivity boosting solely to the lattice polarization mechanism, without the need to invoke other mechanisms. Finally, we identify new perovskite- and rutile-based systems that can potentially display colossal permittivity.https://doi.org/10.1038/s41598-023-30965-6 |
| spellingShingle | Alex Kutana Yuho Shimano Ryoji Asahi Permittivity boosting by induced strain from local doping in titanates from first principles Scientific Reports |
| title | Permittivity boosting by induced strain from local doping in titanates from first principles |
| title_full | Permittivity boosting by induced strain from local doping in titanates from first principles |
| title_fullStr | Permittivity boosting by induced strain from local doping in titanates from first principles |
| title_full_unstemmed | Permittivity boosting by induced strain from local doping in titanates from first principles |
| title_short | Permittivity boosting by induced strain from local doping in titanates from first principles |
| title_sort | permittivity boosting by induced strain from local doping in titanates from first principles |
| url | https://doi.org/10.1038/s41598-023-30965-6 |
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